3-(5-methylfuran-2-yl)-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase编号: 350651
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4)CC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H18N4O2/c1-12-6-7-19(26-12)17-10-18(23-22-17)20(25)24-9-8-16-14(11-24)13-4-2-3-5-15(13)21-16/h2-7,10,21H,8-9,11H2,1H3,(H,22,23)
• InChIKey: JHZLNHRPJUQQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-(5-methylfuran-2-yl)-5-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole
• 别名: 2-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 8.66141
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3424368
• LogD (pH = 7.4): 2.3201513
• Log P: 2.3427303
• 摩尔折射率: 99.7961 cm^3
• 极化性: 39.16756 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.28
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2